tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate

C28H30N2O3 — CID 15895279

IUPACtert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCc2ccc(OCc3ccc4cc(C#N)ccc4c3)cc21
InChIInChI=1S/C28H30N2O3/c1-28(2,3)33-27(31)30-17-24-6-4-5-21-11-12-25(15-26(21)24)32-18-20-8-10-22-13-19(16-29)7-9-23(22)14-20/h7-15,24H,4-6,17-18H2,1-3H3,(H,30,31)
InChIKeyZNQPIVMKKOIOKM-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.24
Rot. Bonds5

About tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate

tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate (PubChem CID 15895279) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
PubChem CID15895279
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Nametert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCc2ccc(OCc3ccc4cc(C#N)ccc4c3)cc21
InChIInChI=1S/C28H30N2O3/c1-28(2,3)33-27(31)30-17-24-6-4-5-21-11-12-25(15-26(21)24)32-18-20-8-10-22-13-19(16-29)7-9-23(22)14-20/h7-15,24H,4-6,17-18H2,1-3H3,(H,30,31)
InChIKeyZNQPIVMKKOIOKM-UHFFFAOYSA-N
XLogP6.24
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[7-[(3-cyanophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 59496742
tert-butyl N-[4-[(6-cyanonaphthalen-2-yl)methoxy]phenyl]carbamate
CID 139833156
chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 165440362
3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid
CID 57010969
tert-butyl N-[[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 59021765
tert-butyl N-[[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylcarbamoyl)phenyl]methyl]carbamate
CID 46578833
tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
CID 175998709
tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 59021793
tert-butyl N-[[(6R)-8-cyano-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methyl]carbamate
CID 167169302
tert-butyl N-[[2-[(4-cyanophenyl)methylamino]cyclopentyl]methyl]carbamate
CID 113242252
4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)benzonitrile
CID 61398915
tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate
CID 170995630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate (CID 15895279) is tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCc2ccc(OCc3ccc4cc(C#N)ccc4c3)cc21.
What is the InChIKey of tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
The InChIKey is ZNQPIVMKKOIOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-28(2,3)33-27(31)30-17-24-6-4-5-21-11-12-25(15-26(21)24)32-18-20-8-10-22-13-19(16-29)7-9-23(22)14-20/h7-15,24H,4-6,17-18H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate?
tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate is sourced from PubChem (CID 15895279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).